N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide

C42H45F3N8O11S — CID 146309721

IUPACN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C42H45F3N8O11S/c1-52(65(2,59)60)28-6-3-5-26(23-28)24-47-37-31(42(43,44)45)25-48-41(51-37)49-27-9-11-29(12-10-27)63-22-21-62-20-19-61-17-15-34(54)46-16-18-64-33-8-4-7-30-36(33)40(58)53(39(30)57)32-13-14-35(55)50-38(32)56/h3-12,23,25,32H,13-22,24H2,1-2H3,(H,46,54)(H,50,55,56)(H2,47,48,49,51)
InChIKeyRKQPBRYWQQLESB-UHFFFAOYSA-N
MW926.93 g/mol
LogP3.65
Rot. Bonds22

About N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide

N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide (PubChem CID 146309721) has the molecular formula C42H45F3N8O11S and a molecular weight of 926.93 g/mol. Its IUPAC name is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide
PubChem CID146309721
Molecular FormulaC42H45F3N8O11S
Molecular Weight926.93 g/mol
Exact Mass926.29
IUPAC NameN-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide
SMILESCN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C42H45F3N8O11S/c1-52(65(2,59)60)28-6-3-5-26(23-28)24-47-37-31(42(43,44)45)25-48-41(51-37)49-27-9-11-29(12-10-27)63-22-21-62-20-19-61-17-15-34(54)46-16-18-64-33-8-4-7-30-36(33)40(58)53(39(30)57)32-13-14-35(55)50-38(32)56/h3-12,23,25,32H,13-22,24H2,1-2H3,(H,46,54)(H,50,55,56)(H2,47,48,49,51)
InChIKeyRKQPBRYWQQLESB-UHFFFAOYSA-N
XLogP3.65
TPSA236.79 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.93
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide (CID 146309721) is N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide is CN(c1cccc(CNc2nc(Nc3ccc(OCCOCCOCCC(=O)NCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide?
The InChIKey is RKQPBRYWQQLESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N8O11S/c1-52(65(2,59)60)28-6-3-5-26(23-28)24-47-37-31(42(43,44)45)25-48-41(51-37)49-27-9-11-29(12-10-27)63-22-21-62-20-19-61-17-15-34(54)46-16-18-64-33-8-4-7-30-36(33)40(58)53(39(30)57)32-13-14-35(55)50-38(32)56/h3-12,23,25,32H,13-22,24H2,1-2H3,(H,46,54)(H,50,55,56)(H2,47,48,49,51).
What are the key properties of N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide?
N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide has a molecular weight of 926.93 g/mol, XLogP of 3.65, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]-3-[2-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 146309721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).